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“Stability of CH3 molecules trapped on hydrogenated sites of graphene”. Berdiyorov GR, Milošević, MV, Peeters FM, van Duin AT, Physica: B : condensed matter 455, 60 (2014). http://doi.org/10.1016/j.physb.2014.07.046
Abstract: We study the effect of a hydrogen atom on the thermal stability of a trapped CH3 molecule on graphene using ReaxFF molecular dynamics simulations. Due to the hydrogen-molecule interaction, enhanced pinning of the CH3 molecule is observed when it is positioned adjacent to the graphene site with the hydrogen atom. We discuss the formation process of such a stable configuration, which originates from different adhesion and migration energies of the hydrogen atom and the CH3 molecule. We also studied the effect of the CH3-H configuration on the electronic transport properties of graphene nanoribbons using first principles density-functional calculations. We found that the formation of the CH3-H structure results in extra features in the transmission spectrum due to the formation of strongly localized states, which are absent when the CH3 molecule is trapped on pristine graphene. Our findings will be useful in exploiting gas sensing properties of graphene, especially for selective detection of individual molecules. (C) 2014 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 1.386
Times cited: 5
DOI: 10.1016/j.physb.2014.07.046
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“Stabilized silicene within bilayer graphene : a proposal based on molecular dynamics and density-functional tight-binding calculations”. Berdiyorov GR, Neek-Amal M, Peeters FM, van Duin ACT, Physical review : B : condensed matter and materials physics 89, 024107 (2014). http://doi.org/10.1103/PhysRevB.89.024107
Abstract: Freestanding silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicenelike structures have been only realized on different substrates which turned out to exhibit versatile crystallographic structures that are very different from the theoretically predicted buckled phase of freestanding silicene. This calls for a different approach where silicene is stabilized using very weakly interacting surfaces. We propose here a route by using graphene bilayer as a scaffold. The confinement between the flat graphene layers results in a planar clustering of Si atoms with small buckling, which is energetically unfavorable in vacuum. Buckled hexagonal arrangement of Si atoms similar to freestanding silicene is observed for large clusters, which, in contrast to Si atoms on metallic surfaces, is only very weakly van der Waals coupled to the graphene layers. These clusters are found to be stable well above room temperature. Our findings, which are supported by density-functional tight-binding calculations, show that intercalating bilayer graphene with Si is a favorable route to realize silicene.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 43
DOI: 10.1103/PhysRevB.89.024107
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Egoavil R (2014) STEM investigation of complex oxides at the atomic scale. Antwerpen
Keywords: Doctoral thesis; Electron microscopy for materials research (EMAT)
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Nasr Esfahani D (2014) Strongly correlated electronic systems : influence of electric field and doping. Antwerpen
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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Galvá,n Moya JE (2014) Structural properties of classical quasi-one-dimensional crystals and three-dimensional clusters. Antwerpen
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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“Structures in textured Cu-Al-Ni shape memory thin films grown by sputtering”. Espinoza Torres C, Condó, AM, Haberkorn N, Zelaya E, Schryvers D, Guimpel J, Lovey FC, Materials characterization 96, 256 (2014). http://doi.org/10.1016/j.matchar.2014.08.005
Abstract: The structure and texture formation in CuAlNi thin films of different thicknesses (1 μm to 5 μm) grown by DC magnetron sputtering without any intentional heating of the substrate are reported. The as-grown films present grains with an average size of 20 nm. The films with thickness of 1 μm have a single metastable phase with a hexagonal structure and are textured with planes (0002) parallel to the plane of the films. It was observed that thicker films present phase coexistence between metastable hexagonal and body centered cubic structures with a gradual increment of the body centered cubic phase fraction. The films with thickness of 5 μm are textured with planes (0002) and View the MathML source101¯0 in the hexagonal structure, whereas in the body centered cubic structure the films are textured with {110} planes parallel to the plane of the films. This fact can be associated with self-heating of the substrate during the growth of the films and with the relative stability of the metastable phases. Free standing films annealed in a second step (1123 K for 1 h) present austenitic phase with L21 structure and sub-micrometric grains textured with {220}L21 planes parallel to the plane of the films. The martensitic transformation temperature was determined from the analysis of resistance against temperature measurements.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.714
Times cited: 9
DOI: 10.1016/j.matchar.2014.08.005
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“Study and modeling of the Solid Electrolyte Interphase behavior on nano-silicon anodes by Electrochemical Impedance Spectroscopy”. Radvanyi E, Van Havenbergh K, Porcher W, Jouanneau S, Bridel J-S, Put S, Franger S, Electrochimica acta 137, 751 (2014). http://doi.org/10.1016/j.electacta.2014.06.069
Abstract: The instability of the Solid Electrolyte Interphase (SEI) at the surface of nano-silicon electrodes has been recognized as one of the key issues to explain the rapid capacity fading of theses electrodes. In this paper, two distinct Si-based systems are studied by using Electrochemical Impedance Spectroscopy (EIS). First, several EIS spectra are recorded along the second electrochemical cycle. Although the active material, the electrode formulation, and the experimental conditions are different for the two systems, the same phenomena are observed in both cases: (i) the SEI deposit around 50 kHz, (ii) the charge transfer (CT) with a characteristic frequency varying from 300 to 1 500 Hz, and (iii) an inductive loop at ∼1 Hz which appears only when the potential of the electrode is below 0.35 V vs Li. As the latter has never been reported for Si-based electrodes, the second step of the work consists in understanding this phenomenon. Thanks to the results obtained in a set of several complementary experiments, we finally attribute the inductive loop to the constant formation/deposition of SEI products, in competition with the CT process. In addition, we propose a mechanism for this specific phenomenon and the equivalent circuit to fit the recorded EIS spectra.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 4.798
Times cited: 36
DOI: 10.1016/j.electacta.2014.06.069
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“Substitutional phosphorus incorporation in nanocrystalline CVD diamond thin films”. Janssen W, Turner S, Sakr G, Jomard F, Barjon J, Degutis G, Lu YG, D'Haen J, Hardy A, Bael MV, Verbeeck J, Van Tendeloo G, Haenen K, Physica status solidi: rapid research letters 8, 705 (2014). http://doi.org/10.1002/pssr.201409235
Abstract: Nanocrystalline diamond (NCD) thin films were produced by chemical vapor deposition (CVD) and doped by the addition of phosphine to the gas mixture. The characterization of the films focused on probing the incorporation and distribution of the phosphorus (P) dopants. Electron microscopy evaluated the overall film morphology and revealed the interior structure of the nanosized grains. The homogeneous films with distinct diamond grains featured a notably low sp(2):sp(3)-ratio as confirmed by Raman spectroscopy. High resolution spectroscopy methods demonstrated a homogeneous P-incorporation, both in-depth and in-plane. The P concentration in the films was determined to be in the order of 10(19) cm(-3) with a significant fraction integrated at substitutional donor sites. (C) 2014 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 3.032
Times cited: 20
DOI: 10.1002/pssr.201409235
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Muñ,oz WA (2014) Superconducting correlations in single and multilayer graphene. Antwerpen
Keywords: Doctoral thesis; Condensed Matter Theory (CMT)
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“Superior reliability of junctionless pFinFETs by reduced oxide electric field”. Toledano-Luque M, Matagne P, Sibaja-Hernandez A, Chiarella T, Ragnarsson L-A, Sorée B, Cho M, Mocuta A, Thean A, IEEE electron device letters 35, 1179 (2014). http://doi.org/10.1109/LED.2014.2361769
Abstract: Superior reliability of junctionless (JL) compared with inversion-mode field-effect transistors (FETs) is experimentally demonstrated on bulk FinFET wafers. The reduced negative bias temperature instability (NBTI) of JL pFETs outperforms the previously reported best NBTI reliability data obtained with Si channel devices and guarantees 10-year lifetime at typical operating voltages and high temperature. This behavior is understood through the reduced oxide electric field and lessened interaction between charge carriers and oxide traps during device operation. These findings encourage the investigation of JL devices with alternative channels as a promising alternative for 7-nm technology nodes meeting reliability targets.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.048
Times cited: 13
DOI: 10.1109/LED.2014.2361769
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“Surface correlation effects in two-band strongly correlated slabs”. Nasr Esfahani D, Covaci L, Peeters FM, Journal of physics : condensed matter 26, 075601 (2014). http://doi.org/10.1088/0953-8984/26/7/075601
Abstract: Using an extension of the Gutzwiller approximation for an inhomogeneous system, we study the two-band Hubbard model with unequal band widths for a slab geometry. The aim is to investigate the mutual effect of individual bands on the spatial distribution of quasi-particle weight and charge density, especially near the surface of the slab. The main effect of the difference in band width is the presence of two different length scales corresponding to the quasi-particle profile of each band. This is enhanced in the vicinity of the critical interaction of the narrow band where an orbitally selective Mott transition occurs and a surface dead layer forms for the narrow band. For the doped case, two different regimes of charge transfer between the surface and the bulk of the slab are revealed. The charge transfer from surface/ center to center/ surface depends on both the doping level and the average relative charge accumulated in each band. Such effects could also be of importance when describing the accumulation of charges at the interface between structures made of multi-band strongly correlated materials.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.649
Times cited: 1
DOI: 10.1088/0953-8984/26/7/075601
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“Surface processes during purification of InP quantum dots”. Mordvinova N, Emelin P, Vinokurov A, Dorofeev S, Abakumov A, Kuznetsova T, Beilstein journal of nanotechnology 5, 1220 (2014). http://doi.org/10.3762/bjnano.5.135
Abstract: Recently, a new simple and fast method for the synthesis of InP quantum dots by using phosphine as phosphorous precursor and myristic acid as surface stabilizer was reported. Purification after synthesis is necessary to obtain samples with good optical properties. Two methods of purification were compared and the surface processes which occur during purification were studied. Traditional precipitation with acetone is accompanied by a small increase in photoluminescence. It occurs that during the purification the hydrolysis of the indium precursor takes place, which leads to a better surface passivation. The electrophoretic purification technique does not increase luminescence efficiency but yields very pure quantum dots in only a few minutes. Additionally, the formation of In(OH)(3) during the low temperature synthesis was explained. Purification of quantum dots is a very significant part of post-synthetical treatment that determines the properties of the material. But this subject is not sufficiently discussed in the literature. The paper is devoted to the processes that occur at the surface of quantum dots during purification. A new method of purification, electrophoresis, is investigated and described in particular.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.127
Times cited: 5
DOI: 10.3762/bjnano.5.135
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“Surfactant effects on the structural and magnetic properties of iron oxide nanoparticles”. Filippousi M, Angelakeris M, Katsikini M, Paloura E, Efthimiopoulos I, Wang Y, Zamboulis D, Van Tendeloo G, The journal of physical chemistry: C : nanomaterials and interfaces 118, 16209 (2014). http://doi.org/10.1021/jp5037266
Abstract: Iron oxide nanoparticles were prepared using the simplest and most efficient chemical route, the coprecipitation, in the absence and the presence of three different and widely used surfactants. The purpose of this study is to investigate the possible influence of the different surfactants on the structure and therefore on the magnetic properties of the iron oxide nanoparticles. Thus, different techniques were employed in order to elucidate the composition and structure of the magnetic iron oxide nanoparticles. By combining transmission electron microscopy with X-ray powder diffraction and X-ray absorption fine structure measurements, we were able to determine and confirm the crystal structure of the constituent iron oxides. The magnetic properties were investigated by measuring the hysteresis loops where the surfactant influence on their collective magnetic behavior and subsequent AC magnetic hyperthermia response is apparent. The results indicate that the produced iron oxide nanoparticles may be considered as good candidates for biomedical applications in hyperthermia treatments because of their high heating capacity exhibited under an alternating magnetic field, which is sufficient to provoke damage to the cancer cells.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 4.536
Times cited: 47
DOI: 10.1021/jp5037266
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“Synthesis and characterization of photoreactive TiO2carbon nanosheet composites”. Kurttepeli M, Deng S, Verbruggen SW, Guzzinati G, Cott DJ, Lenaerts S, Verbeeck J, Van Tendeloo G, Detavernier C, Bals S, The journal of physical chemistry: C : nanomaterials and interfaces 118, 21031 (2014). http://doi.org/10.1021/jp5067499
Abstract: We report the atomic layer deposition of titanium dioxide on carbon nanosheet templates and investigate the effects of postdeposition annealing in a helium environment using different characterization techniques. The crystallization of the titanium dioxide coating upon annealing is observed using in situ X-ray diffraction. The (micro)structural characterization of the films is carried out by scanning electron microscopy and advanced transmission electron microscopy techniques. Our study shows that the annealing of the atomic layer deposition processed and carbon nanosheets templated titanium dioxide layers in helium environment resulting in the formation of a porous, nanocrystalline and photocatalytically active titanium dioxide-carbon nanosheet composite film. Such composites are suitable for photocatalysis and dye-sensitized solar cells applications.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT); Sustainable Energy, Air and Water Technology (DuEL)
Impact Factor: 4.536
Times cited: 9
DOI: 10.1021/jp5067499
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“Synthesis of a 3D network of Pt nanowires by atomic layer deposition on a carbonaceous template”. Deng S, Kurttepeli M, Deheryan S, Cott DJ, Vereecken PM, Martens JA, Bals S, Van Tendeloo G, Detavernier C, Nanoscale 6, 6939 (2014). http://doi.org/10.1039/c4nr00982g
Abstract: The formation of a 3D network composed of free standing and interconnected Pt nanowires is achieved by a two-step method, consisting of conformal deposition of Pt by atomic layer deposition (ALD) on a forest of carbon nanotubes and subsequent removal of the carbonaceous template. Detailed characterization of this novel 3D nanostructure was carried out by transmission electron microscopy (TEM) and electrochemical impedance spectroscopy (EIS). The characterization showed that this pure 3D nanostructure of platinum is self-supported and offers an enhancement of the electrochemically active surface area by a factor of 50.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 7.367
Times cited: 14
DOI: 10.1039/c4nr00982g
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“Temporary cooling of quasiparticles and delay in voltage response of superconducting bridges after abruptly switching on the supercritical current”. Vodolazov DY, Peeters FM, Physical review : B : condensed matter and materials physics 90, 094504 (2014). http://doi.org/10.1103/PhysRevB.90.094504
Abstract: We revisit the problem of the dynamic response of a superconducting bridge after abruptly switching on the supercritical current. In contrast to previous theoretical works we take into account spatial gradients and use both the local temperature approach and the kinetic equation for the distribution function of quasiparticles. We find that the temperature dependence of the finite delay time t(d) in the voltage response is model dependent and relatively large t(d) is connected with temporary cooling of quasiparticles during decay of superconducting order parameter vertical bar Delta vertical bar in time. It turns out that the presence of even small inhomogeneities in the bridge or finite length of the homogenous bridge favors a local suppression of vertical bar Delta vertical bar during the dynamic response. It results in a decrease of the delay time, in comparison with the spatially uniform model, due to the diffusion of nonequilibrium quasiparticles from the region with locally suppressed vertical bar Delta vertical bar. In the case when the current density is maximal near the edge of a not very wide bridge the delay time is mainly connected with the time needed for the nucleation (entrance) of the first vortex and t(d) could be tuned by a weak external magnetic field. We also find that a short alternating current pulse (sinusoidlike) with zero time average may result in a nonzero time- averaged voltage response where its sign depends on the phase of the ac current.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 3.836
Times cited: 2
DOI: 10.1103/PhysRevB.90.094504
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“Tensile strained Ge tunnel field-effect transistors: k\cdot p material modeling and numerical device simulation”. Kao K-H, Verhulst AS, Van de Put M, Vandenberghe WG, Sorée B, Magnus W, De Meyer K, Journal of applied physics 115, 044505 (2014). http://doi.org/10.1063/1.4862806
Abstract: Group IV based tunnel field-effect transistors generally show lower on-current than III-V based devices because of the weaker phonon-assisted tunneling transitions in the group IV indirect bandgap materials. Direct tunneling in Ge, however, can be enhanced by strain engineering. In this work, we use a 30-band k.p method to calculate the band structure of biaxial tensile strained Ge and then extract the bandgaps and effective masses at Gamma and L symmetry points in k-space, from which the parameters for the direct and indirect band-to-band tunneling (BTBT) models are determined. While transitions from the heavy and light hole valence bands to the conduction band edge at the L point are always bridged by phonon scattering, we highlight a new finding that only the light-holelike valence band is strongly coupling to the conduction band at the Gamma point even in the presence of strain based on the 30-band k.p analysis. By utilizing a Technology Computer Aided Design simulator equipped with the calculated band-to-band tunneling BTBT models, the electrical characteristics of tensile strained Ge point and line tunneling devices are self-consistently computed considering multiple dynamic nonlocal tunnel paths. The influence of field-induced quantum confinement on the tunneling onset is included. Our simulation predicts that an on-current up to 160 (260) mu A/mu m can be achieved along with on/off ratio > 10(6) for V-DD = 0.5V by the n-type (p-type) line tunneling device made of 2.5% biaxial tensile strained Ge. (C) 2014 AIP Publishing LLC.
Keywords: A1 Journal article; Condensed Matter Theory (CMT)
Impact Factor: 2.068
Times cited: 26
DOI: 10.1063/1.4862806
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“Au2Sx/CdS nanorods by cation exchange : mechanistic insights into the competition between cation-exchange and metal ion reduction”. Kundu S, Kundu P, Van Tendeloo G, Ravishankar N, Small 10, 3895 (2014). http://doi.org/10.1002/smll.201400524
Abstract: Thumbnail image of graphical abstract It is well known that metals with higher electron affinity like Au tend to undergo reduction rather than cation-exchange. It is experimentally shown that under certain conditions cation-exchange is dominant over reduction. Thermodynamic calculation further consolidates the understanding and paves the way for better predictability of cation-exchange/reduction reactions for other systems.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 8.643
Times cited: 8
DOI: 10.1002/smll.201400524
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“CF4 decomposition in a low-pressure ICP : influence of applied power and O2 content”. Setareh M, Farnia M, Maghari A, Bogaerts A, Journal of physics: D: applied physics 47, 355205 (2014). http://doi.org/10.1088/0022-3727/47/35/355205
Abstract: This paper focuses on the investigation of CF4 decomposition in a low-pressure inductively coupled plasma by means of a global model. The influence of O2 on the CF4 decomposition process is studied for conditions used in semiconductor manufacturing processes. The model is applied for different powers and O2 contents ranging between 2% and 98% in the CF4/O2 gas mixture. The model includes the reaction mechanisms in the gas phase coupled with the surface reactions and sticking probabilities of the species at the walls. The calculation results are first compared with experimental results from the literature (for the electron density, temperature and F atom density) at a specific power, in the entire range of CF4/O2 gas mixture ratios, and the obtained agreements indicate the validity of the model. The main products of the gas mixture, obtained from this model, include CO, CO2 and COF2 together with a low fraction of F2. The most effective reactions for the formation and loss of the various species in this process are also determined in detail. Decomposition of CF4 produces mostly CF3 and F radicals. These radicals also contribute to the backward reactions, forming again CF4. This study reveals that the maximum decomposition efficiency of CF4 is achieved at a CF4/O2 ratio equal to 1, at the applied power of 300 W.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 2.588
Times cited: 8
DOI: 10.1088/0022-3727/47/35/355205
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“HfOx as RRAM material : first principles insights on the working principles”. Clima S, Govoreanu B, Jurczak M, Pourtois G, Microelectronic engineering 120, 13 (2014). http://doi.org/10.1016/j.mee.2013.08.002
Abstract: First-principles simulations were employed to gain atomistic insights on the working principles of amorphous HfO2 based Resistive Random Access Memory stack: the nature of the defect responsible for the switching between the High and Low Resistive States has been unambiguously identified to be the substoichiometric Hf sites (commonly called oxygen vacancy-V-O) and the kinetics of the process have been investigated through the study of O diffusion. Also the role of each material layer in the TiN/HfO2/Hf/TiN RRAM stack and the impact of the deposition techniques have been examined: metallic Hf sputtering is needed to provide an oxygen exchange layer that plays the role of defect buffer. TiN shall be a good defect barrier for O but a bad defect buffer layer. A possible scenario to explain the device degradation (switching failure) mechanism has been proposed – the relaxation of the metastable amorphous phase towards crystalline structure leads to denser, more structured cluster that can increase the defect migration barriers. (C) 2013 Elsevier B.V. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 1.806
Times cited: 22
DOI: 10.1016/j.mee.2013.08.002
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“A MoVI grafted metal organic framework : synthesis, characterization and catalytic investigations”. Leus K, Liu Y-Y, Meledina M, Turner S, Van Tendeloo G, van der Voort P, Journal of catalysis 316, 201 (2014). http://doi.org/10.1016/j.jcat.2014.05.019
Abstract: We present the post-modification of a gallium based Metal Organic Framework, COMOC-4, with a Mo-complex. The resulting Mo@COMOC-4 was characterized by means of N2 sorption, XRPD, DRIFT, TGA, XRF, XPS and TEM analysis. The results demonstrate that even at high Mo-complex loadings on the framework, no aggregation or any Mo or Mo oxide species are formed. Moreover, the Mo@COMOC-4 was evaluated as a catalyst in the epoxidation of cyclohexene, cyclooctene and cyclododecene employing TBHP in decane as oxidant. The post-modified COMOC-4 exhibits a very high selectivity toward the epoxide (up to 100%). Regenerability and stability tests have been carried out demonstrating that the catalyst can be recycled without leaching of Mo or loss of crystallinity.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 6.844
Times cited: 36
DOI: 10.1016/j.jcat.2014.05.019
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“Pb5Fe3TiO11Cl : a rare example of Ti(IV) in a square pyramidal oxygen coordination”. Batuk M, Batuk D, Abakumov AM, Hadermann J, Journal of solid state chemistry 215, 245 (2014). http://doi.org/10.1016/j.jssc.2014.04.002
Abstract: A new oxychloride Pb5Fe3TiO11Cl has been synthesized using the solid state method. Its crystal and magnetic structure was investigated in the 1.5550 K temperature range using electron diffraction, high angle annular dark field scanning transmission electron microscopy, atomic resolution energy dispersive X-ray spectroscopy, neutron and X-ray powder diffraction. At room temperature Pb5Fe3TiO11Cl crystallizes in the P4/mmm space group with the unit cell parameters a=3.91803(3) Å and c=19.3345(2) Å. Pb5Fe3TiO11Cl is a new n=4 member of the oxychloride perovskite-based homologous series An+1BnO3n−1Cl. The structure is built of truncated Pb3Fe3TiO11 quadruple perovskite blocks separated by CsCl-type Pb2Cl slabs. The perovskite blocks consist of two layers of (Fe,Ti)O6 octahedra sandwiched between two layers of (Fe,Ti)O5 square pyramids. The Ti4+ cations are preferentially located in the octahedral layers, however, the presence of a noticeable amount of Ti4+ in a five-fold coordination environment has been undoubtedly proven using neutron powder diffraction and atomic resolution compositional mapping. Pb5Fe3TiO11Cl is antiferromagnetically ordered below 450(10) K. The ordered Fe magnetic moments at 1.5 K are 4.06(4) μB and 3.86(5) μB on the octahedral and square-pyramidal sites, respectively.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.299
Times cited: 4
DOI: 10.1016/j.jssc.2014.04.002
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“Pd5InSe and Pd8In2Se : new metal-rich homological selenides with 2D palladium-indium fragments : synthesis, structure and bonding”. Zakharova EY, Kazakov SM, Isaeva AA, Abakumov AM, Van Tendeloo G, Kuznetsov AN, Journal of alloys and compounds 589, 48 (2014). http://doi.org/10.1016/j.jallcom.2013.11.172
Abstract: Two new metal-rich palladium-indium selenides, Pd5InSe and Pd8In2Se, were synthesized using a high-temperature ampoule technique. Their crystal structures were determined from Rietveld analysis of powder diffraction data, supported by energy-dispersive X-ray spectroscopy and selected area electron diffraction. Both compounds crystallize in tetragonal system with P4/mmm space group (Pd5InSe: a = 4.0290(3) angstrom, c = 6.9858(5) angstrom, Z = 1; Pd8In2Se: a = 4.0045(4) angstrom, c = 10.952(1) angstrom, Z = 1). The first compound belongs to the Pd5TlAs structure type, while the second one – to a new structure type. Main structural units in both selenides are indium-centered [Pd12In] cuboctahedra of the tetragonally distorted Cu3Au type, single-and double-stacked along the c axis in Pd5InSe and Pd8In2Se, respectively, alternating with [Pd8Se] rectangular prisms. DFT electronic structure calculations predict both compounds to be 3D metallic conductors and Pauli-like paramagnets. According to the bonding analysis based on the electron localization function topology, both compounds feature multi-centered palladium-indium interactions in their heterometallic fragments. (C) 2013 Elsevier B. V. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.133
Times cited: 12
DOI: 10.1016/j.jallcom.2013.11.172
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“The effect of microstructure on the hydrogenation of Mg/Fe thin film multilayers”. Mooij L, Perkisas T, Palsson G, Schreuders H, Wolff M, Hjorvarsson B, Bals S, Dam B, International journal of hydrogen energy 39, 17092 (2014). http://doi.org/10.1016/j.ijhydene.2014.08.035
Abstract: Nanoconfined magnesium hydride can be simultaneously protected and thermodynamically destabilized when interfaced with materials such as Ti and Fe. We study the hydrogenation of thin layers of Mg (<14 nm) nanoconfined in one dimension within thin film Fe/Mg/Fe/Pd multilayers by the optical technique Hydrogenography. The hydrogenation of nanosized magnesium layers in Fe/Mg/Fe multilayers surprisingly shows the presence of multiple plateau pressures, whose nature is thickness dependent. In contrast, hydrogen desorption occurs via a single plateau which does not depend on the Mg layer thickness. From structural and morphological analyses with X-ray diffraction/reflectometry and cross-section TEM, we find that the Mg layer roughness is large when deposited on Fe and furthermore contains high-angle grain boundaries (GB's). When grown on Ti, the Mg layer roughness is low and no high-angle GB's are detected. From a Ti/Mg/Fe multilayer, in which the Mg layer is flat and has little or no GB's, we conclude that MgH2 is indeed destabilized by the interface with Fe. In this case, both the ab- and desorption plateau pressures are increased by a factor two compared to the hydrogenation of Mg within Ti/Mg/Ti multilayers. We hypothesize that the GB's in the Fe/Mg/Fe multilayer act as diffusion pathways for Pd, which is known to greatly alter the hydrogenation behavior of Mg when the two materials share an interface. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
Keywords: A1 Journal article; Engineering sciences. Technology; Electron microscopy for materials research (EMAT)
Impact Factor: 3.582
Times cited: 15
DOI: 10.1016/j.ijhydene.2014.08.035
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“The effect of Y2O3 and YFeO3 additions on the critical current density of YBCO coated conductors”. Lao M, Eisterer M, Stadel O, Meledin A, Van Tendeloo G, 1-4 (2014). http://doi.org/10.1088/1742-6596/507/2/022012
Abstract: The pinning mechanism of MOCVD-grown YBCO coated conductors with Y2O3 precipitates was investigated by angle-resolved transport measurement of Je in a wide range of temperature and magnetic fields. Aside from the Y2O3 nanoprecipitates, a-axis grains and threading dislocation along the c-axis were found in the YBCO layer. The Y2O3 precipitates are less effective pinning centers at lower temperature. The tapes with precipitates show a higher anisotropy with larger J(c) at H parallel to ab than H parallel to c. This behavior was attributed to the preferred alignment of the nanoprecipitates along the ab-plane.
Keywords: P1 Proceeding; Electron microscopy for materials research (EMAT)
Times cited: 1
DOI: 10.1088/1742-6596/507/2/022012
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“The interplay of microstructure and magnetism in La3Ni2SbO9”. Battle PD, Avdeev M, Hadermann J, Journal of solid state chemistry 220, 163 (2014). http://doi.org/10.1016/j.jssc.2014.08.024
Abstract: La3Ni2SbO9 adopts a perovskite-related structure in which the six-coordinate cation sites are occupied alternately by Ni2+ and a disordered arrangement of Ni2+/Sb5+. A polycrystalline sample has been studied by neutron diffraction in applied magnetic fields of 0 <= H/kOe <= 50 at 5 K. In 0 kOe, weak magnetic Bragg scattering consistent with the adoption of a G-type ferrimagnetic structure is observed; the ordered component of the magnetic moment was found to be 0.89(7) mu(B) per Ni2+ cation. This increased to 1.60(3) mu(B) in a field of 50 kOe. Transmission electron microscopy revealed variations in the Ni:Sb ratio across crystallites of the sample. It is proposed that these composition variations disrupt the magnetic superexchange interactions within the compound, leading to domain formation and a reduced average moment. The application of a magnetic field aligns the magnetisation vectors across the crystal and the average moment measured by neutron diffraction increases accordingly. The role played by variations in the local chemical composition in determining the magnetic properties invites comparison with the behaviour of relaxor ferroelectrics. (C) 2014 Elsevier Inc. All rights reserved.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.299
Times cited: 13
DOI: 10.1016/j.jssc.2014.08.024
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“The superconducting proximity effect in epitaxial Al/Pb nanocomposites”. Wang H, Picot T, Houben K, Moorkens T, Grigg J, Van Haesendonck C, Biermans E, Bals S, Brown SA, Vantomme A, Temst K, Van Bael MJ;, Superconductor science and technology 27, 015008 (2014). http://doi.org/10.1088/0953-2048/27/1/015008
Abstract: We have investigated the superconducting properties of Pb nanoparticles with a diameter ranging from 8 to 20 nm, synthesized by Pb+ ion implantation in a crystalline Al matrix. A detailed structural characterization of the nanocomposites reveals the highly epitaxial relation between the Al crystalline matrix and the Pb nanoparticles. The Al/Pb nanocomposites display a single superconducting transition, with the critical temperature T-c increasing with the Pb content. The dependence of T-c on the Pb/Al volume ratio was compared with theoretical models of the superconducting proximity effect based on the bulk properties of Al and Pb. A very good correspondence with the strong-coupling proximity effect model was found, with an electron-phonon coupling constant in the Pb nanoparticles slightly reduced compared to bulk Pb. Our result differs from other studies on Pb nanoparticle based proximity systems where weak-coupling models were found to better describe the T-c dependence. We infer that the high interface quality resulting from the ion implantation synthesis method is a determining factor for the superconducting properties. Critical field and critical current measurements support the high quality of the nanocomposite superconducting films.
Keywords: A1 Journal article; Electron microscopy for materials research (EMAT)
Impact Factor: 2.878
Times cited: 2
DOI: 10.1088/0953-2048/27/1/015008
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“Theoretical aspects of graphene-like group IV semiconductors”. Houssa M, van den Broek B, Scalise E, Ealet B, Pourtois G, Chiappe D, Cinquanta E, Grazianetti C, Fanciulli M, Molle A, Afanas’ev VV, Stesmans A;, Applied surface science 291, 98 (2014). http://doi.org/10.1016/j.apsusc.2013.09.062
Abstract: Silicene and germanene are the silicon and germanium counterparts of graphene, respectively. Recent experimental works have reported the growth of silicene on (1 1 1)Ag surfaces with different atomic configurations, depending on the growth temperature and surface coverage. We first theoretically study the structural and electronic properties of silicene on (1 1 1) Ag surfaces, focusing on the (4 x 4) silicene/Ag structure. Due to symmetry breaking in the silicene layer (nonequivalent number of top and bottom Si atoms), the corrugated silicene layer, with the Ag substrate removed, is predicted to be semiconducting, with a computed energy bandgap of about 0.3 eV. However, the hybridization between the Si 3p orbitals and the Ag 5s orbital in the silicene/(1 1 1)Ag slab model leads to an overall metallic system, with a distribution of local electronic density of states, which is related to the slightly disordered structure of the silicene layer on the (1 1 1)Ag surface. We next study the interaction of silicene and germanene with different hexagonal non-metallic substrates, namely ZnS and ZnSe. On reconstructed (0 0 0 1)ZnS or ZnSe surfaces, which should be more energetically stable for very thin layers, silicene and germanene are found to be semiconducting. Remarkably, the nature and magnitude of their energy bandgap can be controlled by an out-of-plane electric field, an important finding for the potential use of these materials in nanoelectronic devices. (C) 2013 Elsevier B. V. All rights reserved.
Keywords: A1 Journal article; Plasma Lab for Applications in Sustainability and Medicine – Antwerp (PLASMANT)
Impact Factor: 3.387
Times cited: 20
DOI: 10.1016/j.apsusc.2013.09.062
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“Thermal mirror buckling in freestanding graphene locally controlled by scanning tunnelling microscopy”. Neek-Amal M, Xu P, Schoelz JK, Ackerman ML, Barber SD, Thibado PM, Sadeghi A, Peeters FM, Nature communications 5, 4962 (2014). http://doi.org/10.1038/ncomms5962
Abstract: Knowledge of and control over the curvature of ripples in freestanding graphene are desirable for fabricating and designing flexible electronic devices, and recent progress in these pursuits has been achieved using several advanced techniques such as scanning tunnelling microscopy. The electrostatic forces induced through a bias voltage (or gate voltage) were used to manipulate the interaction of freestanding graphene with a tip (substrate). Such forces can cause large movements and sudden changes in curvature through mirror buckling. Here we explore an alternative mechanism, thermal load, to control the curvature of graphene. We demonstrate thermal mirror buckling of graphene by scanning tunnelling microscopy and large-scale molecular dynamic simulations. The negative thermal expansion coefficient of graphene is an essential ingredient in explaining the observed effects. This new control mechanism represents a fundamental advance in understanding the influence of temperature gradients on the dynamics of freestanding graphene and future applications with electro-thermal-mechanical nanodevices.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Impact Factor: 12.124
Times cited: 36
DOI: 10.1038/ncomms5962
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“Thermodynamics at the nanoscale : phase diagrams of nickel-carbon nanoclusters and equilibrium constants for face transitions”. Engelmann Y, Bogaerts A, Neyts EC, Nanoscale 6, 11981 (2014). http://doi.org/10.1039/C4NR02354D
Abstract: Using reactive molecular dynamics simulations, the melting behavior of nickelcarbon nanoclusters is examined. The phase diagrams of icosahedral and Wulff polyhedron clusters are determined using both the Lindemann index and the potential energy. Formulae are derived for calculating the equilibrium constants and the solid and liquid fractions during a phase transition, allowing more rational determination of the melting temperature with respect to the arbitrary Lindemann value. These results give more insight into the properties of nickelcarbon nanoclusters in general and can specifically be very useful for a better understanding of the synthesis of carbon nanotubes using the catalytic chemical vapor deposition method.
Keywords: A1 Journal article; PLASMANT
Impact Factor: 7.367
Times cited: 20
DOI: 10.1039/C4NR02354D
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